Computational Investigation of Ge Doped Au Nanoalloy Clusters: A DFT Study

Abstract

In this study, electronic and optical properties of AunGe (n=1-9) nanoalloy clusters are systematically investigated in terms of the Density Functional Theory (DFT) with the Becke, three parameter, Lee-Yang-Parr (B3LYP) exchange correlation functional. Conceptual DFT based global descriptors have turned to be indispensable tools for correlating the experimental properties of compounds. In this study, experimental properties of AunGe (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Global Hardness (n), Global Softness (S), Electronegativity (x) and Electrophilicity Index (ra). Our computed bond length exhibits a close agreement with experimental data. The high value of regression coefficient between global softness and HOMO-LUMO gap supports and validates our predicted model.